(3S,4S)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 382186
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-3-22-23-15(2)20(24-22)13-25-11-10-19(21(26)14-25)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12,19,21,26H,3,10-11,13-14H2,1-2H3,(H,23,24)/t19-,21+/m0/s1
• InChIKey: HNSFQRVKDBZTNP-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.162723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.070590585
• LogD (pH = 7.4): 2.107843
• Log P: 2.9348605
• 摩尔折射率: 105.6124 cm^3
• 极化性: 42.052143 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -3.72
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4